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by Ffl Dr. Bernd Jung, Ffl Peter S. Muller, Bernd Jung, Hans--peter Lenhof, Peter Muller, Peter Muller, Christine Rub
http://www.mpi-sb.mpg.de/~pmueller/hpcn_final.ps.Z
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Abstract:
We have investigated algorithms that are particularly suited for the parallel MD simulations of synthetic polymers. These algorithms distribute the atoms of the polymer among the processors. Dynamic non--bonded interactions, which are the difficult part of an MD simulation, are realised with the help of a special coarse--grained representation of the chain structure. We have devised and compared a master version and a distributed version of the algorithm. Surprisingly, the master version is competitive for a relatively large number of processors. We also investigated methods to improve load balancing. The resulting simulation package will be made available in the near future. 1
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| 1 | Parallel MD-simulations of synthetic polymers – Jung, Lenhof, et al. - 1997 |
